HMDB0299524 RDKit 3D DG(i-17:0/18:3(10,12,15)-OH(9)/0:0) 112111 0 0 0 0 0 0 0 0999 V2000 17.4286 -2.2093 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0543 -1.8706 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0001 -2.5424 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1061 -1.8504 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0777 -2.5371 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7365 -2.1340 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6022 -1.3253 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 -0.9707 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1080 -0.1544 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8100 0.2557 -2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0339 1.3909 -3.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 0.7366 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4004 1.8903 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 2.4521 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 3.1041 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 2.4141 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 1.1809 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0775 1.3521 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 2.3412 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 3.5263 1.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 2.0616 1.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 3.0194 1.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3993 3.2418 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 2.0260 -0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 2.6055 1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.4325 1.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 0.8145 1.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 1.3111 2.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 -0.4164 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 -0.0079 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -1.0404 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 -2.0229 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4044 -1.3911 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 -0.5783 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4338 0.0381 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3047 -0.9105 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0941 -1.8229 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9728 -1.0587 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9631 -0.2199 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8167 0.5204 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6677 -0.2575 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7467 -1.0880 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3814 -2.1673 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8113 -0.2091 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7466 -1.3820 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1126 -2.2304 -1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3859 -3.1794 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8350 -0.7879 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8486 -2.2303 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9669 -3.6286 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1174 -0.7762 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0859 -2.1442 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1541 -3.6300 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8192 -2.5219 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4664 -0.9185 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4093 -1.3790 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0566 0.2142 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3175 -0.5436 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1950 1.0985 -4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 0.7868 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8358 -0.1421 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7829 2.6946 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3831 1.5575 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4611 1.6618 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1918 3.2338 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 4.0080 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 3.6317 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2486 2.3259 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 3.1636 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8316 0.7039 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 0.4075 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 0.3707 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 1.5759 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 3.9776 1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 3.5207 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3551 4.0313 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 2.0988 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 2.4609 2.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 3.4477 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 -0.9980 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 -0.9363 0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 0.6400 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 0.7270 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 -0.6076 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -1.6548 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -2.6700 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 -2.7054 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9751 -2.1863 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9631 -0.7555 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8381 0.2536 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8808 -1.1542 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0261 0.7578 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9033 0.6621 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7136 -1.5229 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0176 -0.3486 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4791 -2.5267 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7579 -2.4375 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 -0.3495 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4820 -1.7699 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4691 -0.8503 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3933 0.5648 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3966 1.2918 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1085 1.1418 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0556 -0.9095 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1653 0.4548 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2830 -1.5740 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5802 -1.8762 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4133 -2.6405 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1334 -3.0185 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7636 -0.7660 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8090 0.7536 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5864 -0.1051 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 7 55 1 0 8 56 1 0 9 57 1 0 10 58 1 0 11 59 1 0 12 60 1 0 12 61 1 0 13 62 1 0 13 63 1 0 14 64 1 0 14 65 1 0 15 66 1 0 15 67 1 0 16 68 1 0 16 69 1 0 17 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 22 74 1 1 23 75 1 0 23 76 1 0 24 77 1 0 25 78 1 0 25 79 1 0 29 80 1 0 29 81 1 0 30 82 1 0 30 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 43107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 44112 1 0 M END